PC-Compounds ::= { { id { id cid 16337544 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, element { cl, s, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 17, 9, 16, 10, 13, 6, 10, 27, 13, 28, 16, 20, 16, 21, 10, 11, 23, 24, 25, 26, 13, 14, 15, 17, 29, 18, 30, 19, 19, 31, 32, 22, 33, 22, 34, 35 }, order { single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 23, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 } }, y { { -475, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 187, 10, -2 }, { 22869, 10, -4 }, { 206, 10, -2 }, { 12131, 10, -4 }, { 6, 10, -2 }, { -156, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { 537, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 12, 12, 14, 15, 17, 18, 20, 21 }, aid2 { 16, 20, 16, 21, 11, 14, 15, 17, 18, 19, 19, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 393, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C073B0004400000000000000000000000000000000003C40 0000000000000001C000001E06180000000C02C5DA24BF90966A1008A8023177740082D0297507 B21BF8213866D88828B2C1DF518425086890024889A71888008E00000020000000000000004000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-chloro-N '-(2-pyrimidin-2-ylsulfanylpropanoyl)benzohydrazide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-chloro-N '-[1-oxo-2-(2-pyrimidinylthio)propyl]benzohydrazide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-chloro-N'-(2-pyrimidin-2-ylsulfanylpropanoyl )benzohydrazide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-chloro-N '-(2-pyrimidin-2-ylsulfanylpropanoyl)benzohydrazide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-chloranyl-N '-(2-pyrimidin-2-ylsulfanylpropanoyl)benzohydrazide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-chloro-N'-[2-(2-pyrimidylthio)propanoyl]benzohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H13ClN4O2S/c1-9(22-14-16-6-3-7-17-14)12(20)18- 19-13(21)10-4-2-5-11(15)8-10/h2-9H,1H3,(H,18,20)(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LBZDSOOVKNUFHX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.0447745" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H13ClN4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)NNC(=O)C1=CC(=CC=C1)Cl)SC2=NC=CC=N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)NNC(=O)C1=CC(=CC=C1)Cl)SC2=NC=CC=N2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.0447745" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }